7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide

C20H19ClFN5O2 — CID 168874050

IUPAC7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
SMILESCOc1ccc(CN2CCc3c(Cl)nc4c(C(=O)N[C@H]5C[C@H]5F)cnn4c32)cc1
InChIInChI=1S/C20H19ClFN5O2/c1-29-12-4-2-11(3-5-12)10-26-7-6-13-17(21)25-18-14(9-23-27(18)20(13)26)19(28)24-16-8-15(16)22/h2-5,9,15-16H,6-8,10H2,1H3,(H,24,28)/t15-,16+/m1/s1
InChIKeyYSRHMHZJKXPNAB-CVEARBPZSA-N
MW415.86 g/mol
LogP2.79
Rot. Bonds5

About 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide

7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide (PubChem CID 168874050) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
PubChem CID168874050
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
SMILESCOc1ccc(CN2CCc3c(Cl)nc4c(C(=O)N[C@H]5C[C@H]5F)cnn4c32)cc1
InChIInChI=1S/C20H19ClFN5O2/c1-29-12-4-2-11(3-5-12)10-26-7-6-13-17(21)25-18-14(9-23-27(18)20(13)26)19(28)24-16-8-15(16)22/h2-5,9,15-16H,6-8,10H2,1H3,(H,24,28)/t15-,16+/m1/s1
InChIKeyYSRHMHZJKXPNAB-CVEARBPZSA-N
XLogP2.79
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide with MolForge

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Related Compounds

ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
CID 168874053
10-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 3347631
N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(1R,2R)-2-methoxycyclopentyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449388
5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146484558
5-[(5-chloro-2-propan-2-yloxy-3-pyridinyl)amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137457909
7-(dimethylamino)-5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560858
N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(3S)-1-methoxypiperidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146407146
5-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449866
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312927
2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53089270
5-[[1-(1,4-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]-N-(2-fluorocyclopropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142523991
N-(4-methoxyphenyl)-11-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53089220

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The IUPAC name of 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide (CID 168874050) is 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide.
What is the SMILES notation for 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The canonical SMILES for 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide is COc1ccc(CN2CCc3c(Cl)nc4c(C(=O)N[C@H]5C[C@H]5F)cnn4c32)cc1.
What is the InChIKey of 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The InChIKey is YSRHMHZJKXPNAB-CVEARBPZSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c1-29-12-4-2-11(3-5-12)10-26-7-6-13-17(21)25-18-14(9-23-27(18)20(13)26)19(28)24-16-8-15(16)22/h2-5,9,15-16H,6-8,10H2,1H3,(H,24,28)/t15-,16+/m1/s1.
What are the key properties of 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide has a molecular weight of 415.86 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide is sourced from PubChem (CID 168874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).